4-[4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 595200
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H24N6O/c1-24-8-10-25(11-9-24)19-15-6-7-21-12-16(15)22-18(23-19)14-4-2-13(3-5-14)17(20)26/h2-5,21H,6-12H2,1H3,(H2,20,26)
• InChIKey: RGHLOPLZAMJJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-(4-methylpiperazin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.997655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9492311
• LogD (pH = 7.4): 0.42582315
• Log P: 1.5468789
• 摩尔折射率: 114.0394 cm^3
• 极化性: 39.026188 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.11
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3